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(1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 41787666-0e11-462b-8a6b-45434b335ca7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H76O18/c1-20-30(51)33(54)36(57)39(61-20)60-19-24-32(53)35(56)38(66-40-37(58)34(55)31(52)23(18-49)62-40)41(63-24)64-28-12-13-45(6)25(44(28,4)5)11-14-46(7)26(45)10-9-21-22-15-43(2,3)29-17-48(22,42(59)65-29)27(50)16-47(21,46)8/h9,20,22-41,49-58H,10-19H2,1-8H3/t20-,22+,23-,24-,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,45+,46-,47-,48-/m1/s1
InChI Key DPLJCCLLNCCXEH-ZBQLRRBOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O18
Molecular Weight 941.10 g/mol
Exact Mass 940.50316557 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.16
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8586 85.86%
Caco-2 - 0.8914 89.14%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8215 82.15%
OATP2B1 inhibitior - 0.8811 88.11%
OATP1B1 inhibitior + 0.7875 78.75%
OATP1B3 inhibitior + 0.8221 82.21%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6227 62.27%
P-glycoprotein inhibitior + 0.7553 75.53%
P-glycoprotein substrate - 0.5588 55.88%
CYP3A4 substrate + 0.7322 73.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.9171 91.71%
CYP2C9 inhibition - 0.7991 79.91%
CYP2C19 inhibition - 0.8858 88.58%
CYP2D6 inhibition - 0.9311 93.11%
CYP1A2 inhibition - 0.8866 88.66%
CYP2C8 inhibition + 0.6941 69.41%
CYP inhibitory promiscuity - 0.9387 93.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5456 54.56%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9059 90.59%
Skin irritation - 0.5495 54.95%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.7624 76.24%
Human Ether-a-go-go-Related Gene inhibition + 0.6730 67.30%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7467 74.67%
skin sensitisation - 0.8941 89.41%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.7207 72.07%
Acute Oral Toxicity (c) III 0.6073 60.73%
Estrogen receptor binding + 0.7858 78.58%
Androgen receptor binding + 0.7438 74.38%
Thyroid receptor binding - 0.5523 55.23%
Glucocorticoid receptor binding + 0.7185 71.85%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.7874 78.74%
Honey bee toxicity - 0.6461 64.61%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9614 96.14%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.80% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.62% 97.36%
CHEMBL1937 Q92769 Histone deacetylase 2 92.48% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.75% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.77% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.49% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.38% 86.33%
CHEMBL1871 P10275 Androgen Receptor 89.72% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.04% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.49% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.91% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.00% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.33% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.57% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 83.13% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.49% 96.61%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.70% 86.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101700564
LOTUS LTS0101400
wikiData Q104986561